GENERAL INFO

Title: 000121680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1032.93891377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6069 -1.2060 -3.4959 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1495 -140.9478 -137.3588 10.3384 -8.2760 -4.3100

JOB |

Energies

Energy Value Units
SCF Done: -1032.93882256 Eh
Zero-point correction 0.369970 Eh
Thermal correction to Energy 0.389636 Eh
Thermal correction to Enthalpy 0.390580 Eh
Thermal correction to Gibbs Free Energy 0.320620 Eh
Sum of electronic and zero-point Energies -1032.568853 Eh
Sum of electronic and thermal Energies -1032.549187 Eh
Sum of electronic and thermal Enthalpies -1032.548243 Eh
Sum of electronic and thermal Free Energies -1032.618202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5198 -1.0614 -3.6052 4.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4169 -139.6611 -138.0466 11.8519 -6.3103 -4.4179

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